Final Magnetic Moment0.016 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.722 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density9.90 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinP62m [189] |
HallP 6 2 |
Point Group6m2 |
Crystal Systemhexagonal |
Topological ClassificationSM*
|
SubclassificationESFD†
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Crossing TypePoint
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Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 290.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 201.4 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 236.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 265.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 53.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 159.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 167.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 125.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 212.5 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 251.4 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 302.1 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 232.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 314.2 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 232.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 125.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 268.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 212.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 134.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 302.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 268.5 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 268.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 265.6 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 290.7 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 251.4 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 315.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 212.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 159.4 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 58.1 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 236.3 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 268.5 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 302.1 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 212.5 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 174.4 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 100.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 212.5 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 335.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 188.5 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 100.7 |
BN (mp-984) | <0 0 1> | <1 0 0> | 167.8 |
BN (mp-984) | <1 0 1> | <1 0 0> | 134.3 |
BN (mp-984) | <1 1 0> | <1 0 0> | 33.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 302.1 |
BN (mp-984) | <1 0 0> | <1 0 0> | 100.7 |
BN (mp-984) | <1 1 1> | <1 0 1> | 314.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 159.4 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 251.4 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 1> | 315.0 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 265.6 |
Al (mp-134) | <1 0 0> | <1 0 0> | 268.5 |
Al (mp-134) | <1 1 0> | <1 1 1> | 236.3 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LaInAu (mp-21438) | 0.0221 | 0.000 | 3 |
CeInNi (mp-21492) | 0.0435 | 0.000 | 3 |
LaSnPt (mp-13250) | 0.0284 | 0.000 | 3 |
CeSnPd (mp-19766) | 0.0581 | 0.026 | 3 |
LaSnPd (mp-12510) | 0.0268 | 0.000 | 3 |
Yb3In3Ge2Au (mp-981207) | 0.5120 | 0.000 | 4 |
Lu3Mn3Ga2Si (mp-568631) | 0.5720 | 0.072 | 4 |
Tm3Mn3Ga2Si (mp-570450) | 0.5706 | 0.090 | 4 |
Dy3Mn3Ga2Si (mp-21038) | 0.5768 | 0.322 | 4 |
U3Al3NiRu2 (mp-1080528) | 0.3158 | 0.087 | 4 |
Pu2Co (mp-20026) | 0.2685 | 0.060 | 2 |
Ti2P (mp-30218) | 0.2481 | 0.000 | 2 |
BaI2 (mp-568536) | 0.2221 | 0.006 | 2 |
CeSe2 (mp-1021484) | 0.2622 | 0.019 | 2 |
US2 (mp-2849) | 0.2245 | 0.091 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pr_3 In_d Au |
Final Energy/Atom-4.3243 eV |
Corrected Energy-38.9191 eV
Uncorrected energy = -38.9191 eV
Corrected energy = -38.9191 eV
|
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)